4-[(1R,2S,5R,6R)-6-morpholin-4-ium-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholin-4-ium

C16H30N2O2S+2 — CID 23375780

IUPAC4-[(1R,2S,5R,6R)-6-morpholin-4-ium-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholin-4-ium
SMILESC1C[NH+]([C@@H]2CC[C@H]3S[C@@H]2CC[C@@H]3[NH+]2CCOCC2)CCO1
InChIInChI=1S/C16H28N2O2S/c1-3-15-14(18-7-11-20-12-8-18)2-4-16(21-15)13(1)17-5-9-19-10-6-17/h13-16H,1-12H2/p+2/t13-,14+,15-,16-/m1/s1
InChIKeyAISSRCQTANXUHV-QKPAOTATSA-P
MW314.50 g/mol
LogP-1.39
Rot. Bonds2

About 4-[(1R,2S,5R,6R)-6-morpholin-4-ium-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholin-4-ium

4-[(1R,2S,5R,6R)-6-morpholin-4-ium-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholin-4-ium (PubChem CID 23375780) has the molecular formula C16H30N2O2S+2 and a molecular weight of 314.50 g/mol. Its IUPAC name is 4-[(1R,2S,5R,6R)-6-morpholin-4-ium-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholin-4-ium.

Molecular Properties

Compound Name4-[(1R,2S,5R,6R)-6-morpholin-4-ium-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholin-4-ium
PubChem CID23375780
Molecular FormulaC16H30N2O2S+2
Molecular Weight314.50 g/mol
Exact Mass314.20
IUPAC Name4-[(1R,2S,5R,6R)-6-morpholin-4-ium-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholin-4-ium
SMILESC1C[NH+]([C@@H]2CC[C@H]3S[C@@H]2CC[C@@H]3[NH+]2CCOCC2)CCO1
InChIInChI=1S/C16H28N2O2S/c1-3-15-14(18-7-11-20-12-8-18)2-4-16(21-15)13(1)17-5-9-19-10-6-17/h13-16H,1-12H2/p+2/t13-,14+,15-,16-/m1/s1
InChIKeyAISSRCQTANXUHV-QKPAOTATSA-P
XLogP-1.39
TPSA27.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,5R,6R)-6-morpholin-4-ium-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholin-4-ium?
The IUPAC name of 4-[(1R,2S,5R,6R)-6-morpholin-4-ium-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholin-4-ium (CID 23375780) is 4-[(1R,2S,5R,6R)-6-morpholin-4-ium-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholin-4-ium.
What is the SMILES notation for 4-[(1R,2S,5R,6R)-6-morpholin-4-ium-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholin-4-ium?
The canonical SMILES for 4-[(1R,2S,5R,6R)-6-morpholin-4-ium-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholin-4-ium is C1C[NH+]([C@@H]2CC[C@H]3S[C@@H]2CC[C@@H]3[NH+]2CCOCC2)CCO1.
What is the InChIKey of 4-[(1R,2S,5R,6R)-6-morpholin-4-ium-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholin-4-ium?
The InChIKey is AISSRCQTANXUHV-QKPAOTATSA-P. The full InChI is InChI=1S/C16H28N2O2S/c1-3-15-14(18-7-11-20-12-8-18)2-4-16(21-15)13(1)17-5-9-19-10-6-17/h13-16H,1-12H2/p+2/t13-,14+,15-,16-/m1/s1.
What are the key properties of 4-[(1R,2S,5R,6R)-6-morpholin-4-ium-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholin-4-ium?
4-[(1R,2S,5R,6R)-6-morpholin-4-ium-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholin-4-ium has a molecular weight of 314.50 g/mol, XLogP of -1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,5R,6R)-6-morpholin-4-ium-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholin-4-ium is sourced from PubChem (CID 23375780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).